检索结果-南通市图书馆

Improving the Efficiency of Water Splitting and Oxygen Reduction Via Single-Atom Anchoring on graphyne support

Energy & Environmental Materials 2024年第5期7卷 276-286页

作者： Shamraiz Hussain Talib Beenish Bashir Muhammad Ajmal Khan Babar Ali Sharmarke Mohamed Ahsanulhaq Qurashi Jun Li Advanced Materials Chemistry Center (AMCC) Khalifa University of Science and Technology Department of Chemistry Khalifa University of Science and Technology Department of Chemistry and Biochemistry George Mason University Interdisciplinary Research Center for Refining and Advanced Chemicals King Fahd University of Petroleum & Minerals Department of Chemistry and Engineering Research Center of Advanced Rare-Earth Materials of Ministry of Education Tsinghua University Department of Chemistry and Guangdong Provincial Key Laboratory of Catalytic Chemistry Southern University of Science and Technology

Single-atom catalysts （SACs） have received significant interest for optimizing metal atom utilization and superior catalytic performance in hydrogen evolution reaction（HER）, oxygen evolution reaction （OER）, and oxygen reduction reaction （ORR）. In this study, we investigate a range of single-transition metal （STM1=Sc1, Ti1, V1,Cr1, Mn1, Fe1, Co1, Ni1, Cu1, Zr1, Nb1, Mo1, Ru1, Rh1, Pd1, Ag1, W1, Re1, Os1, Ir1, Pt1,and Au1） atoms supported on graphyne （GY） surface for HER/OER and ORR using first-principle calculations. Ab initio molecular dynamics （AIMD） simulations and phonon dispersion spectra reveal the dynamic and thermal stabilities of the GY surface. The exceptional stability of all supported STM1atoms within the H1cavity of the GY surface exists in an isolated form, facilitating the uniform distribution and proper arrangement of single atoms on GY. In particular, Sc1, Co1, Fe1, and Au1/GY demonstrate promising catalytic efficiency in the HER due to idealisticΔGH*values via the Volmer-Heyrovsky pathway. Notably, Sc1and Au1/GY exhibit superior HER catalytic activity compared to other studied catalysts. Co1/GY catalyst exhibits higher selectivity and activity for the OER, with an overpotential（0.46 V） comparable to MoC2, IrO2, and RuO2. Also, Rh1and Co1/GY SACs exhibited promising electrocatalysts for the ORR, with an overpotential of 0.36 and0.46 V, respectively. Therefore, Co1/GY is a versatile electrocatalyst for metal-air batteries and water-splitting. This study further incorporates computational analysis of the kinetic potential energy barriers of Co1and Rh1in the OER and ORR.

关键词： Oxygen Reduction Reaction graphyne support Hydrogen Evolution Reaction Oxygen Evolution Reaction Single-Atom Catalyst Water Splitting

来源：

同方期刊数据库评论

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：